<div dir="auto"><div>Smaller mixing factor is GIGO.</div><div dir="auto"><br></div><div dir="auto">LiNiO2 is a well studied material. Did you research the magnetic ordering found by others?</div><div><br></div><div data-smartmail="gmail_signature">___<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 8, 2024, 23:58 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>With Ni we are getting a metal (actually 0.4 eV band gap should be achieved) while using Mn we are getting a semiconductor. I have used smaller mixing parameter ~ 0.08 and also TEMP with 0.0018 for the Ni based case. After 54 iterations it is not conserved yet</div><div><br></div><div><pre>ec cc fc and str_conv 1 0 1 1
:STRESS convergence: 0 0.0 0 YY
:CHARGE convergence: 0 0.001 .0311012
:ENERGY convergence: 0 0.0001 .0003093050000000
> mixer -orb (21:26:12) 3.025u 0.999s 0:01.62 247.5% 0+0k 0+30184io 0pf+0w
> lcore -dn (21:26:12) 0.157u 0.016s 0:00.17 94.1% 0+0k 0+2064io 0pf+0w
> lcore -up (21:26:12) 0.154u 0.020s 0:00.17 100.0% 0+0k 0+2064io 0pf+0w
> lapw2 -dn -c -orb (21:26:00) 24.712u 16.849s 0:11.78 352.7% 0+0k 0+6464io 1pf+0w
> lapw2 -up -c -orb (21:25:49) 21.971u 15.087s 0:10.12 366.1% 0+0k 0+6464io 1pf+0w
> lapw1 -dn -orb -c (21:24:51) 194.135u 53.345s 0:58.32 424.3% 0+0k 0+123592io 2pf+0w
> lapw1 -up -orb -c (21:23:43) 220.489u 61.950s 1:07.78 416.6% 0+0k 0+123552io 4pf+0w
> orb -dn (21:23:43) 0.013u 0.000s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
> orb -up (21:23:43) 0.010u 0.003s 0:00.01 100.0% 0+0k 0+40io 0pf+0w
> lapw0 -nlvdw (21:23:37) 19.266u 0.368s 0:05.99 327.5% 0+0k 0+10840io 0pf+0w
cycle 54 (Wednesday 08 May 2024 09:23:37 PM IST) (347/46 to go)
> nlvdw (21:23:17) 65.388u 18.816s 0:19.62 429.1% 0+0k 0+31528io 0pf+0</pre></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 8 May 2024 at 21:20, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Wien2k users,</div><div><br></div><div> With replacing Ni by Mn I can achieve convergence by using an unoptimized struct file & considering only GGA+U. Does it mean that Ni in LiNiO2 has some issues with convergence? <br></div><div><br></div><div>i'm looking forward to listening from you.</div><div><br></div><div>with regards,<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 8 May 2024 at 17:25, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>For creating the magnetic order i have modified case.inst as follows;</div><div><br></div><div>Ni<br>Ar 3 <br>3, 2,2.0 N<br>3, 2,2.0 N<br>3,-3,3.0 N<br>3,-3,1.0 N<br>4,-1,1.0 N<br>4,-1,1.0 N<br>Ni<br>Ar 3 <br>3, 2,2.0 N<br>3, 2,2.0 N<br>3,-3,1.0 N<br>3,-3,3.0 N<br>4,-1,1.0 N<br>4,-1,1.0 N<br>Ni<br>Ar 3 <br>3, 2,2.0 N<br>3, 2,2.0 N<br>3,-3,1.0 N<br>3,-3,3.0 N<br>4,-1,1.0 N<br>4,-1,1.0 N</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 8 May 2024 at 17:22, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Wien2k users & Prof. Marks,</div><div><br></div><div>
Following your advice, I have set up the magnetic order by creating FM
ordering in the intralplane Ni atoms while AFM ordering between
interplane Ni atoms. I have done the
followings;</div><div>1. 2x1x1 of R3m (166) LiNiO2 cell</div><div>2. It produces 12 atom cell. After X sgroup code instructed to choose settings P3m1 (156) & I have accepted it.</div><div>3. I have verified by simulating the XRD of R3m cell & P3m1 cell, that both are giving same XRD using Vesta</div><div>4. I have used runsp_lapw -orb -nlvdw -ec 0.0001 -cc 0.0001 to include both GGA+U & nlvdw<br></div><div>5 . For the last 10 iterations the DIS are</div><div><br></div><div><pre>--- DIS -----------
:DIS : CHARGE DISTANCE ( 0.3638450 for atom 4 spin 1) 0.2170913
:DIS : CHARGE DISTANCE ( 0.3803815 for atom 4 spin 1) 0.2210045
:DIS : CHARGE DISTANCE ( 0.6461132 for atom 4 spin 1) 0.3107978
:DIS : CHARGE DISTANCE ( 0.6338935 for atom 4 spin 1) 0.3051461
:DIS : CHARGE DISTANCE ( 0.6429209 for atom 4 spin 1) 0.3107008
:DIS : CHARGE DISTANCE ( 0.3898947 for atom 4 spin 1) 0.2278767
:DIS : CHARGE DISTANCE ( 0.3139869 for atom 4 spin 1) 0.1967012
:DIS : CHARGE DISTANCE ( 0.3727963 for atom 4 spin 1) 0.2165397
:DIS : CHARGE DISTANCE ( 0.2745662 for atom 4 spin 1) 0.1856212
:DIS : CHARGE DISTANCE ( 0.2947020 for atom 4 spin 1) 0.1929777</pre> </div><div>Looking forward to your advice in this regard.</div><div><br></div><div>with regards,<font color="#888888"><br></font></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
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